element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 19:40:38 -1331.064133 8.8639 BFGS: 1 19:40:39 -1232.109734 34.2310 BFGS: 2 19:40:40 -1353.709166 22.5145 BFGS: 3 19:40:43 -1418.927228 16.7685 BFGS: 4 19:40:46 -1454.724271 14.8019 BFGS: 5 19:40:50 -1491.630014 9.7622 BFGS: 6 19:40:53 -1514.801946 7.2434 BFGS: 7 19:40:56 -1530.060667 4.5725 BFGS: 8 19:40:59 -1541.393783 2.8457 BFGS: 9 19:41:02 -1546.918403 1.3525 BFGS: 10 19:41:05 -1548.057098 0.4529 BFGS: 11 19:41:08 -1548.113170 0.2132 BFGS: 12 19:41:10 -1548.133587 0.0702 BFGS: 13 19:41:13 -1548.141532 0.0581 BFGS: 14 19:41:17 -1548.145552 0.0661 BFGS: 15 19:41:19 -1548.150753 0.0646 BFGS: 16 19:41:22 -1548.155852 0.0442 BFGS: 17 19:41:25 -1548.158627 0.0488 BFGS: 18 19:41:27 -1548.159359 0.0554 BFGS: 19 19:41:31 -1548.159645 0.0582 BFGS: 20 19:41:33 -1548.160140 0.0611 BFGS: 21 19:41:36 -1548.161234 0.0647 BFGS: 22 19:41:40 -1548.163805 0.0693 BFGS: 23 19:41:43 -1548.168751 0.1211 BFGS: 24 19:41:47 -1548.174171 0.1576 BFGS: 25 19:41:50 -1548.180115 0.1855 BFGS: 26 19:41:54 -1548.186458 0.2081 BFGS: 27 19:41:56 -1548.193094 0.2275 BFGS: 28 19:41:59 -1548.199945 0.2448 BFGS: 29 19:42:00 -1548.206950 0.2609 BFGS: 30 19:42:02 -1548.214051 0.2762 BFGS: 31 19:42:04 -1548.221175 0.2914 BFGS: 32 19:42:07 -1548.228341 0.3063 BFGS: 33 19:42:09 -1548.235568 0.3209 BFGS: 34 19:42:11 -1548.242874 0.3352 BFGS: 35 19:42:14 -1548.250277 0.3491 BFGS: 36 19:42:17 -1548.257794 0.3626 BFGS: 37 19:42:19 -1548.265443 0.3757 BFGS: 38 19:42:22 -1548.273240 0.3883 BFGS: 39 19:42:26 -1548.281200 0.4004 BFGS: 40 19:42:29 -1548.289340 0.4121 BFGS: 41 19:42:32 -1548.297674 0.4233 BFGS: 42 19:42:35 -1548.306215 0.4339 BFGS: 43 19:42:39 -1548.314976 0.4440 BFGS: 44 19:42:42 -1548.323967 0.4537 BFGS: 45 19:42:45 -1548.333201 0.4627 BFGS: 46 19:42:48 -1548.342685 0.4713 BFGS: 47 19:42:51 -1548.352428 0.4794 BFGS: 48 19:42:53 -1548.362438 0.4869 BFGS: 49 19:42:55 -1548.372719 0.4940 BFGS: 50 19:42:57 -1548.383278 0.5006 BFGS: 51 19:42:58 -1548.394119 0.5067 BFGS: 52 19:43:00 -1548.405246 0.5123 BFGS: 53 19:43:01 -1548.416660 0.5175 BFGS: 54 19:43:03 -1548.428366 0.5222 BFGS: 55 19:43:04 -1548.440364 0.5265 BFGS: 56 19:43:05 -1548.452656 0.5304 BFGS: 57 19:43:08 -1548.465242 0.5339 BFGS: 58 19:43:10 -1548.478124 0.5370 BFGS: 59 19:43:12 -1548.491301 0.5398 BFGS: 60 19:43:14 -1548.504774 0.5422 BFGS: 61 19:43:16 -1548.518542 0.5442 BFGS: 62 19:43:20 -1548.532606 0.5459 BFGS: 63 19:43:23 -1548.546965 0.5473 BFGS: 64 19:43:26 -1548.561618 0.5484 BFGS: 65 19:43:29 -1548.576566 0.5492 BFGS: 66 19:43:32 -1548.591808 0.5497 BFGS: 67 19:43:35 -1548.607344 0.5500 BFGS: 68 19:43:38 -1548.623172 0.5500 BFGS: 69 19:43:41 -1548.639294 0.5497 BFGS: 70 19:43:44 -1548.655709 0.5492 BFGS: 71 19:43:46 -1548.672416 0.5485 BFGS: 72 19:43:48 -1548.689417 0.5475 BFGS: 73 19:43:50 -1548.706710 0.5464 BFGS: 74 19:43:52 -1548.724297 0.5450 BFGS: 75 19:43:55 -1548.742177 0.5435 BFGS: 76 19:43:58 -1548.760351 0.5417 BFGS: 77 19:44:01 -1548.778820 0.5398 BFGS: 78 19:44:03 -1548.797584 0.5377 BFGS: 79 19:44:05 -1548.816645 0.5354 BFGS: 80 19:44:10 -1548.836004 0.5330 BFGS: 81 19:44:12 -1548.855661 0.5304 BFGS: 82 19:44:15 -1548.875619 0.5277 BFGS: 83 19:44:19 -1548.895878 0.5248 BFGS: 84 19:44:22 -1548.916441 0.5218 BFGS: 85 19:44:25 -1548.937309 0.5186 BFGS: 86 19:44:29 -1548.958485 0.5154 BFGS: 87 19:44:33 -1548.979971 0.5120 BFGS: 88 19:44:35 -1549.001769 0.5085 BFGS: 89 19:44:37 -1549.023881 0.5049 BFGS: 90 19:44:40 -1549.046311 0.5011 BFGS: 91 19:44:43 -1549.069061 0.4973 BFGS: 92 19:44:46 -1549.092135 0.4934 BFGS: 93 19:44:49 -1549.115536 0.4893 BFGS: 94 19:44:52 -1549.139268 0.4852 BFGS: 95 19:44:54 -1549.163333 0.4810 BFGS: 96 19:44:57 -1549.187736 0.4767 BFGS: 97 19:45:02 -1549.212482 0.4723 BFGS: 98 19:45:05 -1549.237574 0.4679 BFGS: 99 19:45:07 -1549.263017 0.4633 BFGS: 100 19:45:10 -1549.288815 0.4587 BFGS: 101 19:45:13 -1549.314975 0.4540 BFGS: 102 19:45:17 -1549.341500 0.4493 BFGS: 103 19:45:19 -1549.368396 0.4444 BFGS: 104 19:45:21 -1549.395669 0.4395 BFGS: 105 19:45:24 -1549.423326 0.4346 BFGS: 106 19:45:25 -1549.451371 0.4296 BFGS: 107 19:45:28 -1549.479812 0.4245 BFGS: 108 19:45:30 -1549.508655 0.4194 BFGS: 109 19:45:33 -1549.537907 0.4142 BFGS: 110 19:45:35 -1549.567575 0.4090 BFGS: 111 19:45:37 -1549.597668 0.4037 BFGS: 112 19:45:39 -1549.628193 0.3983 BFGS: 113 19:45:41 -1549.659158 0.3930 BFGS: 114 19:45:44 -1549.690572 0.3875 BFGS: 115 19:45:47 -1549.722444 0.3820 BFGS: 116 19:45:50 -1549.754783 0.3765 BFGS: 117 19:45:52 -1549.787599 0.3709 BFGS: 118 19:45:54 -1549.820903 0.3653 BFGS: 119 19:45:56 -1549.854704 0.3597 BFGS: 120 19:45:58 -1549.889015 0.3540 BFGS: 121 19:46:00 -1549.923846 0.3482 BFGS: 122 19:46:02 -1549.959209 0.3425 BFGS: 123 19:46:04 -1549.995119 0.3366 BFGS: 124 19:46:06 -1550.031587 0.3308 BFGS: 125 19:46:09 -1550.068627 0.3249 BFGS: 126 19:46:11 -1550.106255 0.3189 BFGS: 127 19:46:14 -1550.144486 0.3130 BFGS: 128 19:46:17 -1550.183335 0.3069 BFGS: 129 19:46:19 -1550.222820 0.3009 BFGS: 130 19:46:22 -1550.262958 0.2948 BFGS: 131 19:46:24 -1550.303768 0.2886 BFGS: 132 19:46:26 -1550.345270 0.2824 BFGS: 133 19:46:29 -1550.387485 0.2800 BFGS: 134 19:46:31 -1550.430435 0.2842 BFGS: 135 19:46:33 -1550.474144 0.2884 BFGS: 136 19:46:37 -1550.518635 0.2928 BFGS: 137 19:46:39 -1550.563936 0.2973 BFGS: 138 19:46:41 -1550.610076 0.3020 BFGS: 139 19:46:44 -1550.657083 0.3068 BFGS: 140 19:46:47 -1550.704990 0.3117 BFGS: 141 19:46:49 -1550.753831 0.3168 BFGS: 142 19:46:51 -1550.803644 0.3221 BFGS: 143 19:46:52 -1550.854469 0.3275 BFGS: 144 19:46:54 -1550.906348 0.3332 BFGS: 145 19:46:56 -1550.959329 0.3390 BFGS: 146 19:46:57 -1551.013461 0.3451 BFGS: 147 19:46:59 -1551.068802 0.3514 BFGS: 148 19:47:01 -1551.125410 0.3579 BFGS: 149 19:47:03 -1551.183354 0.3647 BFGS: 150 19:47:05 -1551.242707 0.3718 BFGS: 151 19:47:09 -1551.303550 0.3791 BFGS: 152 19:47:13 -1551.365976 0.3868 BFGS: 153 19:47:16 -1551.430085 0.3949 BFGS: 154 19:47:19 -1551.495994 0.4033 BFGS: 155 19:47:22 -1551.563833 0.4122 BFGS: 156 19:47:27 -1551.633752 0.4215 BFGS: 157 19:47:29 -1551.705922 0.4314 BFGS: 158 19:47:33 -1551.780544 0.4418 BFGS: 159 19:47:37 -1551.857851 0.4528 BFGS: 160 19:47:42 -1551.938117 0.4644 BFGS: 161 19:47:45 -1552.021672 0.4769 BFGS: 162 19:47:48 -1552.108911 0.4902 BFGS: 163 19:47:52 -1552.200316 0.5045 BFGS: 164 19:47:55 -1552.296481 0.5199 BFGS: 165 19:47:57 -1552.398149 0.5366 BFGS: 166 19:48:00 -1552.506258 0.5548 BFGS: 167 19:48:03 -1552.622007 0.5746 BFGS: 168 19:48:05 -1552.746955 0.5965 BFGS: 169 19:48:07 -1552.883140 0.6206 BFGS: 170 19:48:09 -1553.033261 0.6475 BFGS: 171 19:48:12 -1553.200903 0.6775 BFGS: 172 19:48:14 -1553.390831 0.7113 BFGS: 173 19:48:19 -1553.609355 0.7494 BFGS: 174 19:48:22 -1553.864749 0.7924 BFGS: 175 19:48:27 -1554.167738 0.8410 BFGS: 176 19:48:31 -1554.532094 0.8959 BFGS: 177 19:48:35 -1554.975393 0.9576 BFGS: 178 19:48:38 -1555.519992 1.0270 BFGS: 179 19:48:42 -1556.194222 1.1047 BFGS: 180 19:48:45 -1557.033738 1.1918 BFGS: 181 19:48:48 -1558.082942 1.2892 BFGS: 182 19:48:50 -1559.396294 1.3979 BFGS: 183 19:48:53 -1561.039027 1.5190 BFGS: 184 19:48:56 -1563.086115 1.6533 BFGS: 185 19:48:58 -1565.616182 1.8010 BFGS: 186 19:49:00 -1568.689954 1.9603 BFGS: 187 19:49:01 -1572.273431 2.1234 BFGS: 188 19:49:04 -1575.929363 2.2643 BFGS: 189 19:49:06 -1578.509620 2.3429 BFGS: 190 19:49:08 -1580.099840 2.3768 BFGS: 191 19:49:11 -1581.200155 2.3911 BFGS: 192 19:49:12 -1582.062593 2.3967 BFGS: 193 19:49:15 -1582.794111 2.3981 BFGS: 194 19:49:18 -1583.444428 2.3971 BFGS: 195 19:49:20 -1584.039609 2.3949 BFGS: 196 19:49:22 -1584.594838 2.3919 BFGS: 197 19:49:25 -1585.119736 2.3884 BFGS: 198 19:49:29 -1585.620816 2.3845 BFGS: 199 19:49:33 -1586.102711 2.3805 BFGS: 200 19:49:36 -1586.568845 2.3764 BFGS: 201 19:49:38 -1587.021823 2.3721 BFGS: 202 19:49:43 -1587.463673 2.3678 BFGS: 203 19:49:46 -1587.896004 2.3635 BFGS: 204 19:49:49 -1588.320110 2.3591 BFGS: 205 19:49:53 -1588.737044 2.3547 BFGS: 206 19:49:55 -1589.147677 2.3503 BFGS: 207 19:49:59 -1589.552733 2.3459 BFGS: 208 19:50:03 -1589.952820 2.3414 BFGS: 209 19:50:06 -1590.348451 2.3370 BFGS: 210 19:50:09 -1590.740065 2.3326 BFGS: 211 19:50:12 -1591.128041 2.3281 BFGS: 212 19:50:16 -1591.512702 2.3237 BFGS: 213 19:50:19 -1591.894333 2.3192 BFGS: 214 19:50:23 -1592.273181 2.3148 BFGS: 215 19:50:28 -1592.649464 2.3104 BFGS: 216 19:50:30 -1593.023372 2.3059 BFGS: 217 19:50:33 -1593.395078 2.3015 BFGS: 218 19:50:36 -1593.764732 2.2970 BFGS: 219 19:50:39 -1594.132470 2.2926 BFGS: 220 19:50:41 -1594.498413 2.2882 BFGS: 221 19:50:43 -1594.862673 2.2837 BFGS: 222 19:50:47 -1595.225347 2.2793 BFGS: 223 19:50:50 -1595.586525 2.2748 BFGS: 224 19:50:53 -1595.946290 2.2704 BFGS: 225 19:50:55 -1596.304715 2.2659 BFGS: 226 19:50:56 -1596.661868 2.2615 BFGS: 227 19:50:59 -1597.017812 2.2570 BFGS: 228 19:51:01 -1597.372603 2.2526 BFGS: 229 19:51:03 -1597.726295 2.2481 BFGS: 230 19:51:06 -1598.078934 2.2437 BFGS: 231 19:51:08 -1598.430565 2.2392 BFGS: 232 19:51:10 -1598.781230 2.2348 BFGS: 233 19:51:13 -1599.130967 2.2303 BFGS: 234 19:51:15 -1599.479810 2.2258 BFGS: 235 19:51:18 -1599.827791 2.2214 BFGS: 236 19:51:19 -1600.174942 2.2246 BFGS: 237 19:51:20 -1600.521289 2.2326 BFGS: 238 19:51:22 -1600.866858 2.2404 BFGS: 239 19:51:25 -1601.211674 2.2480 BFGS: 240 19:51:27 -1601.555759 2.2552 BFGS: 241 19:51:29 -1601.899133 2.2623 BFGS: 242 19:51:32 -1602.241816 2.2691 BFGS: 243 19:51:34 -1602.583824 2.2756 BFGS: 244 19:51:35 -1602.925176 2.2820 BFGS: 245 19:51:36 -1603.265886 2.2881 BFGS: 246 19:51:38 -1603.605967 2.2940 BFGS: 247 19:51:40 -1603.945434 2.2997 BFGS: 248 19:51:42 -1604.284298 2.3052 BFGS: 249 19:51:47 -1604.622571 2.3105 BFGS: 250 19:51:49 -1604.960263 2.3157 BFGS: 251 19:51:53 -1605.297383 2.3206 BFGS: 252 19:51:55 -1605.633940 2.3253 BFGS: 253 19:51:58 -1605.969942 2.3299 BFGS: 254 19:52:01 -1606.305397 2.3343 BFGS: 255 19:52:04 -1606.640310 2.3385 BFGS: 256 19:52:06 -1606.974689 2.3426 BFGS: 257 19:52:09 -1607.308537 2.3465 BFGS: 258 19:52:12 -1607.641862 2.3503 BFGS: 259 19:52:15 -1607.974666 2.3538 BFGS: 260 19:52:19 -1608.306953 2.3573 BFGS: 261 19:52:23 -1608.638728 2.3605 BFGS: 262 19:52:24 -1608.969993 2.3637 BFGS: 263 19:52:28 -1609.300751 2.3667 BFGS: 264 19:52:30 -1609.631003 2.3695 BFGS: 265 19:52:33 -1609.960752 2.3722 BFGS: 266 19:52:35 -1610.289999 2.3748 BFGS: 267 19:52:38 -1610.618745 2.3772 BFGS: 268 19:52:40 -1610.946991 2.3795 BFGS: 269 19:52:43 -1611.274738 2.3817 BFGS: 270 19:52:45 -1611.601986 2.3837 BFGS: 271 19:52:47 -1611.928734 2.3856 BFGS: 272 19:52:49 -1612.254982 2.3874 BFGS: 273 19:52:52 -1612.580730 2.3891 BFGS: 274 19:52:53 -1612.905977 2.3906 BFGS: 275 19:52:56 -1613.230721 2.3920 BFGS: 276 19:53:01 -1613.554962 2.3933 BFGS: 277 19:53:04 -1613.878697 2.3945 BFGS: 278 19:53:06 -1614.201926 2.3956 BFGS: 279 19:53:08 -1614.524646 2.3965 BFGS: 280 19:53:10 -1614.846855 2.3974 BFGS: 281 19:53:12 -1615.168551 2.3981 BFGS: 282 19:53:14 -1615.489732 2.3987 BFGS: 283 19:53:15 -1615.810394 2.3992 BFGS: 284 19:53:17 -1616.130536 2.3996 BFGS: 285 19:53:19 -1616.450154 2.3999 BFGS: 286 19:53:23 -1616.769246 2.4001 BFGS: 287 19:53:26 -1617.087808 2.4001 BFGS: 288 19:53:28 -1617.405837 2.4001 BFGS: 289 19:53:30 -1617.723329 2.4000 BFGS: 290 19:53:32 -1618.040282 2.3997 BFGS: 291 19:53:35 -1618.356691 2.3994 BFGS: 292 19:53:38 -1618.672554 2.3989 BFGS: 293 19:53:40 -1618.987866 2.3984 BFGS: 294 19:53:43 -1619.302623 2.3977 BFGS: 295 19:53:47 -1619.616821 2.3970 BFGS: 296 19:53:50 -1619.930457 2.3961 BFGS: 297 19:53:53 -1620.243527 2.3952 BFGS: 298 19:53:56 -1620.556025 2.3942 BFGS: 299 19:53:58 -1620.867948 2.3930 BFGS: 300 19:54:00 -1621.179292 2.3918 BFGS: 301 19:54:02 -1621.490051 2.3905 BFGS: 302 19:54:05 -1621.800223 2.3890 BFGS: 303 19:54:08 -1622.109801 2.3875 BFGS: 304 19:54:10 -1622.418782 2.3859 BFGS: 305 19:54:13 -1622.727161 2.3842 BFGS: 306 19:54:16 -1623.034933 2.3824 BFGS: 307 19:54:19 -1623.342094 2.3805 BFGS: 308 19:54:22 -1623.648639 2.3786 BFGS: 309 19:54:25 -1623.954562 2.3765 BFGS: 310 19:54:28 -1624.259859 2.3743 BFGS: 311 19:54:31 -1624.564525 2.3721 BFGS: 312 19:54:33 -1624.868556 2.3698 BFGS: 313 19:54:35 -1625.171945 2.3673 BFGS: 314 19:54:39 -1625.474689 2.3648 BFGS: 315 19:54:42 -1625.776782 2.3622 BFGS: 316 19:54:44 -1626.078218 2.3595 BFGS: 317 19:54:46 -1626.378994 2.3568 BFGS: 318 19:54:49 -1626.679103 2.3539 BFGS: 319 19:54:52 -1626.978541 2.3510 BFGS: 320 19:54:55 -1627.277302 2.3479 BFGS: 321 19:55:00 -1627.575381 2.3448 BFGS: 322 19:55:03 -1627.872773 2.3416 BFGS: 323 19:55:06 -1628.169473 2.3383 BFGS: 324 19:55:08 -1628.465475 2.3350 BFGS: 325 19:55:11 -1628.760774 2.3315 BFGS: 326 19:55:13 -1629.055364 2.3280 BFGS: 327 19:55:15 -1629.349241 2.3244 BFGS: 328 19:55:18 -1629.642399 2.3207 BFGS: 329 19:55:20 -1629.934832 2.3169 BFGS: 330 19:55:23 -1630.226535 2.3130 BFGS: 331 19:55:25 -1630.517503 2.3091 BFGS: 332 19:55:29 -1630.807731 2.3051 BFGS: 333 19:55:33 -1631.097212 2.3010 BFGS: 334 19:55:36 -1631.385941 2.2968 BFGS: 335 19:55:37 -1631.673913 2.2925 BFGS: 336 19:55:39 -1631.961123 2.2882 BFGS: 337 19:55:41 -1632.247564 2.2838 BFGS: 338 19:55:43 -1632.533232 2.2793 BFGS: 339 19:55:45 -1632.818121 2.2747 BFGS: 340 19:55:47 -1633.102225 2.2701 BFGS: 341 19:55:50 -1633.385539 2.2654 BFGS: 342 19:55:51 -1633.668057 2.2605 BFGS: 343 19:55:54 -1633.949775 2.2557 BFGS: 344 19:55:56 -1634.230685 2.2507 BFGS: 345 19:55:58 -1634.510783 2.2457 BFGS: 346 19:56:00 -1634.790064 2.2406 BFGS: 347 19:56:02 -1635.068521 2.2354 BFGS: 348 19:56:04 -1635.346148 2.2301 BFGS: 349 19:56:07 -1635.622942 2.2248 BFGS: 350 19:56:10 -1635.898895 2.2194 BFGS: 351 19:56:15 -1636.174002 2.2139 BFGS: 352 19:56:17 -1636.448258 2.2084 BFGS: 353 19:56:19 -1636.721657 2.2028 BFGS: 354 19:56:23 -1636.994193 2.1971 BFGS: 355 19:56:26 -1637.265861 2.1913 BFGS: 356 19:56:28 -1637.536656 2.1855 BFGS: 357 19:56:32 -1637.806571 2.1796 BFGS: 358 19:56:35 -1638.075601 2.1736 BFGS: 359 19:56:37 -1638.343741 2.1675 BFGS: 360 19:56:41 -1638.610985 2.1614 BFGS: 361 19:56:44 -1638.877327 2.1552 BFGS: 362 19:56:47 -1639.142761 2.1489 BFGS: 363 19:56:50 -1639.407283 2.1426 BFGS: 364 19:56:52 -1639.670886 2.1362 BFGS: 365 19:56:53 -1639.933565 2.1297 BFGS: 366 19:56:54 -1640.195314 2.1232 BFGS: 367 19:56:56 -1640.456128 2.1166 BFGS: 368 19:56:58 -1640.716001 2.1099 BFGS: 369 19:56:59 -1640.974927 2.1032 BFGS: 370 19:57:01 -1641.232901 2.0964 BFGS: 371 19:57:03 -1641.489917 2.0895 BFGS: 372 19:57:05 -1641.745969 2.0826 BFGS: 373 19:57:07 -1642.001053 2.0755 BFGS: 374 19:57:10 -1642.255162 2.0685 BFGS: 375 19:57:12 -1642.508290 2.0613 BFGS: 376 19:57:14 -1642.760433 2.0541 BFGS: 377 19:57:16 -1643.011584 2.0468 BFGS: 378 19:57:19 -1643.261738 2.0395 BFGS: 379 19:57:22 -1643.510889 2.0321 BFGS: 380 19:57:24 -1643.759033 2.0246 BFGS: 381 19:57:27 -1644.006162 2.0171 BFGS: 382 19:57:32 -1644.252272 2.0095 BFGS: 383 19:57:35 -1644.497356 2.0019 BFGS: 384 19:57:37 -1644.741410 1.9942 BFGS: 385 19:57:40 -1644.984427 1.9864 BFGS: 386 19:57:42 -1645.226403 1.9785 BFGS: 387 19:57:45 -1645.467331 1.9706 BFGS: 388 19:57:48 -1645.707206 1.9627 BFGS: 389 19:57:51 -1645.946022 1.9546 BFGS: 390 19:57:54 -1646.183774 1.9465 BFGS: 391 19:57:56 -1646.420456 1.9384 BFGS: 392 19:57:58 -1646.656063 1.9302 BFGS: 393 19:58:00 -1646.890589 1.9219 BFGS: 394 19:58:02 -1647.124027 1.9136 BFGS: 395 19:58:05 -1647.356374 1.9052 BFGS: 396 19:58:07 -1647.587622 1.8968 BFGS: 397 19:58:09 -1647.817767 1.8882 BFGS: 398 19:58:12 -1648.046803 1.8797 BFGS: 399 19:58:14 -1648.274725 1.8711 BFGS: 400 19:58:16 -1648.501526 1.8624 BFGS: 401 19:58:20 -1648.727201 1.8536 BFGS: 402 19:58:23 -1648.951745 1.8448 BFGS: 403 19:58:26 -1649.175152 1.8360 BFGS: 404 19:58:28 -1649.397416 1.8271 BFGS: 405 19:58:30 -1649.618532 1.8181 BFGS: 406 19:58:34 -1649.838494 1.8091 BFGS: 407 19:58:36 -1650.057297 1.8000 BFGS: 408 19:58:38 -1650.274934 1.7909 BFGS: 409 19:58:40 -1650.491402 1.7817 BFGS: 410 19:58:43 -1650.706693 1.7724 BFGS: 411 19:58:45 -1650.920802 1.7631 BFGS: 412 19:58:47 -1651.133724 1.7538 BFGS: 413 19:58:48 -1651.345453 1.7444 BFGS: 414 19:58:50 -1651.555983 1.7349 BFGS: 415 19:58:52 -1651.765309 1.7254 BFGS: 416 19:58:53 -1651.973425 1.7158 BFGS: 417 19:58:55 -1652.180326 1.7062 BFGS: 418 19:58:58 -1652.386006 1.6965 BFGS: 419 19:59:00 -1652.590459 1.6868 BFGS: 420 19:59:02 -1652.793680 1.6770 BFGS: 421 19:59:04 -1652.995663 1.6672 BFGS: 422 19:59:06 -1653.196403 1.6573 BFGS: 423 19:59:10 -1653.395894 1.6473 BFGS: 424 19:59:11 -1653.594130 1.6373 BFGS: 425 19:59:14 -1653.791105 1.6273 BFGS: 426 19:59:16 -1653.986815 1.6172 BFGS: 427 19:59:18 -1654.181253 1.6071 BFGS: 428 19:59:20 -1654.374414 1.5969 BFGS: 429 19:59:22 -1654.566292 1.5866 BFGS: 430 19:59:24 -1654.756882 1.5764 BFGS: 431 19:59:26 -1654.946177 1.5660 BFGS: 432 19:59:29 -1655.134172 1.5556 BFGS: 433 19:59:31 -1655.320862 1.5452 BFGS: 434 19:59:32 -1655.506241 1.5347 BFGS: 435 19:59:35 -1655.690303 1.5242 BFGS: 436 19:59:37 -1655.873042 1.5136 BFGS: 437 19:59:40 -1656.054453 1.5030 BFGS: 438 19:59:41 -1656.234530 1.4923 BFGS: 439 19:59:42 -1656.413268 1.4816 BFGS: 440 19:59:43 -1656.590660 1.4708 BFGS: 441 19:59:44 -1656.766701 1.4600 BFGS: 442 19:59:45 -1656.941386 1.4491 BFGS: 443 19:59:46 -1657.114708 1.4382 BFGS: 444 19:59:48 -1657.286662 1.4272 BFGS: 445 19:59:49 -1657.457241 1.4162 BFGS: 446 19:59:52 -1657.626441 1.4052 BFGS: 447 19:59:53 -1657.794256 1.3941 BFGS: 448 19:59:55 -1657.960679 1.3829 BFGS: 449 19:59:56 -1658.125706 1.3718 BFGS: 450 19:59:58 -1658.289329 1.3605 BFGS: 451 19:59:59 -1658.451544 1.3493 BFGS: 452 20:00:01 -1658.612344 1.3380 BFGS: 453 20:00:01 -1658.771724 1.3266 BFGS: 454 20:00:02 -1658.929678 1.3152 BFGS: 455 20:00:03 -1659.086200 1.3038 BFGS: 456 20:00:04 -1659.241284 1.2923 BFGS: 457 20:00:06 -1659.394924 1.2807 BFGS: 458 20:00:07 -1659.547114 1.2692 BFGS: 459 20:00:08 -1659.697850 1.2576 BFGS: 460 20:00:09 -1659.847123 1.2459 BFGS: 461 20:00:11 -1659.994929 1.2342 BFGS: 462 20:00:13 -1660.141262 1.2225 BFGS: 463 20:00:15 -1660.286116 1.2107 BFGS: 464 20:00:17 -1660.429484 1.1989 BFGS: 465 20:00:19 -1660.571361 1.1870 BFGS: 466 20:00:22 -1660.711741 1.1751 BFGS: 467 20:00:25 -1660.850617 1.1632 BFGS: 468 20:00:27 -1660.987984 1.1512 BFGS: 469 20:00:29 -1661.123835 1.1392 BFGS: 470 20:00:30 -1661.258165 1.1271 BFGS: 471 20:00:32 -1661.390967 1.1150 BFGS: 472 20:00:34 -1661.522235 1.1029 BFGS: 473 20:00:35 -1661.651963 1.0907 BFGS: 474 20:00:37 -1661.780145 1.0785 BFGS: 475 20:00:38 -1661.906775 1.0662 BFGS: 476 20:00:39 -1662.031846 1.0539 BFGS: 477 20:00:40 -1662.155352 1.0416 BFGS: 478 20:00:42 -1662.277287 1.0292 BFGS: 479 20:00:43 -1662.397645 1.0168 BFGS: 480 20:00:45 -1662.516419 1.0044 BFGS: 481 20:00:47 -1662.633602 0.9919 BFGS: 482 20:00:48 -1662.749189 0.9794 BFGS: 483 20:00:49 -1662.863174 0.9668 BFGS: 484 20:00:50 -1662.975548 0.9543 BFGS: 485 20:00:51 -1663.086307 0.9416 BFGS: 486 20:00:52 -1663.195444 0.9290 BFGS: 487 20:00:53 -1663.302951 0.9163 BFGS: 488 20:00:55 -1663.408823 0.9036 BFGS: 489 20:00:57 -1663.513053 0.8908 BFGS: 490 20:00:58 -1663.615634 0.8780 BFGS: 491 20:00:59 -1663.716559 0.8652 BFGS: 492 20:01:01 -1663.815822 0.8523 BFGS: 493 20:01:02 -1663.913416 0.8394 BFGS: 494 20:01:04 -1664.009334 0.8265 BFGS: 495 20:01:06 -1664.103570 0.8135 BFGS: 496 20:01:08 -1664.196115 0.8005 BFGS: 497 20:01:09 -1664.286965 0.7874 BFGS: 498 20:01:11 -1664.376110 0.7744 BFGS: 499 20:01:12 -1664.463545 0.7613 BFGS: 500 20:01:15 -1664.549261 0.7481 BFGS: 501 20:01:16 -1664.633253 0.7350 BFGS: 502 20:01:18 -1664.715512 0.7218 BFGS: 503 20:01:19 -1664.796032 0.7085 BFGS: 504 20:01:21 -1664.874805 0.6953 BFGS: 505 20:01:22 -1664.951823 0.6820 BFGS: 506 20:01:23 -1665.027080 0.6686 BFGS: 507 20:01:25 -1665.100567 0.6553 BFGS: 508 20:01:27 -1665.172276 0.6419 BFGS: 509 20:01:29 -1665.242201 0.6284 BFGS: 510 20:01:32 -1665.310333 0.6150 BFGS: 511 20:01:33 -1665.376665 0.6015 BFGS: 512 20:01:35 -1665.441187 0.5880 BFGS: 513 20:01:37 -1665.503893 0.5744 BFGS: 514 20:01:39 -1665.564774 0.5608 BFGS: 515 20:01:40 -1665.623822 0.5472 BFGS: 516 20:01:42 -1665.681028 0.5336 BFGS: 517 20:01:43 -1665.736384 0.5199 BFGS: 518 20:01:44 -1665.789880 0.5062 BFGS: 519 20:01:46 -1665.841509 0.4924 BFGS: 520 20:01:47 -1665.891261 0.4786 BFGS: 521 20:01:48 -1665.939127 0.4648 BFGS: 522 20:01:50 -1665.985098 0.4510 BFGS: 523 20:01:52 -1666.029164 0.4371 BFGS: 524 20:01:53 -1666.071316 0.4232 BFGS: 525 20:01:54 -1666.111543 0.4092 BFGS: 526 20:01:55 -1666.149836 0.3952 BFGS: 527 20:01:56 -1666.186184 0.3812 BFGS: 528 20:01:57 -1666.220576 0.3671 BFGS: 529 20:01:58 -1666.253003 0.3530 BFGS: 530 20:01:59 -1666.283451 0.3389 BFGS: 531 20:02:01 -1666.311911 0.3247 BFGS: 532 20:02:03 -1666.338370 0.3105 BFGS: 533 20:02:04 -1666.362815 0.2962 BFGS: 534 20:02:05 -1666.385234 0.2819 BFGS: 535 20:02:06 -1666.405613 0.2675 BFGS: 536 20:02:06 -1666.423939 0.2530 BFGS: 537 20:02:07 -1666.440197 0.2385 BFGS: 538 20:02:09 -1666.454373 0.2239 BFGS: 539 20:02:10 -1666.466452 0.2092 BFGS: 540 20:02:11 -1666.476419 0.1944 BFGS: 541 20:02:12 -1666.484260 0.1795 BFGS: 542 20:02:14 -1666.489971 0.1643 BFGS: 543 20:02:15 -1666.493566 0.1487 BFGS: 544 20:02:16 -1666.495149 0.1339 BFGS: 545 20:02:18 -1666.495789 0.1302 BFGS: 546 20:02:19 -1666.500454 0.1084 BFGS: 547 20:02:20 -1666.506899 0.0844 BFGS: 548 20:02:21 -1666.513915 0.0644 BFGS: 549 20:02:22 -1666.518156 0.0553 BFGS: 550 20:02:24 -1666.520945 0.0476 BFGS: 551 20:02:26 -1666.522416 0.0413 BFGS: 552 20:02:27 -1666.522681 0.0313 BFGS: 553 20:02:28 -1666.522761 0.0300 BFGS: 554 20:02:30 -1666.522891 0.0150 BFGS: 555 20:02:31 -1666.522970 0.0042 BFGS: 556 20:02:33 -1666.522995 0.0024 BFGS: 557 20:02:34 -1666.523003 0.0024 BFGS: 558 20:02:36 -1666.523008 0.0016 BFGS: 559 20:02:37 -1666.523010 0.0005 BFGS: 560 20:02:39 -1666.523010 0.0001 BFGS: 561 20:02:41 -1666.523010 0.0001 BFGS: 562 20:02:42 -1666.523010 0.0000 BFGS: 563 20:02:44 -1666.523010 0.0000 BFGS: 564 20:02:45 -1666.523010 0.0000 BFGS: 565 20:02:46 -1666.523010 0.0000 BFGS: 566 20:02:48 -1666.523010 0.0000 BFGS: 567 20:02:49 -1666.523010 0.0000 BFGS: 568 20:02:52 -1666.523010 0.0000 BFGS: 569 20:02:53 -1666.523010 0.0000 Minimization converged after 569 steps. Maximum force component: 1.0750177142382374e-08 eV/Angstrom Maximum stress component: 4.246012256829935e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.64532891e-02 7.51564208e-01] [0.00000000e+00 9.43546711e-01 7.51564208e-01] [8.77673269e-36 5.64532891e-02 2.48435792e-01] [0.00000000e+00 9.43546711e-01 2.48435792e-01] [7.51564208e-01 1.00000000e+00 5.64532891e-02] [7.51564208e-01 1.00000000e+00 9.43546711e-01] [2.48435792e-01 1.00000000e+00 5.64532891e-02] [2.48435792e-01 1.00000000e+00 9.43546711e-01] [5.64532891e-02 7.51564208e-01 0.00000000e+00] [9.43546711e-01 7.51564208e-01 6.82970941e-36] [5.64532891e-02 2.48435792e-01 1.24561749e-35] [9.43546711e-01 2.48435792e-01 0.00000000e+00] [0.00000000e+00 5.56453289e-01 2.51564208e-01] [0.00000000e+00 4.43546711e-01 2.51564208e-01] [8.66862339e-35 5.56453289e-01 7.48435792e-01] [0.00000000e+00 4.43546711e-01 7.48435792e-01] [7.51564208e-01 5.00000000e-01 5.56453289e-01] [7.51564208e-01 5.00000000e-01 4.43546711e-01] [2.48435792e-01 5.00000000e-01 5.56453289e-01] [2.48435792e-01 5.00000000e-01 4.43546711e-01] [5.64532891e-02 2.51564208e-01 5.00000000e-01] [9.43546711e-01 2.51564208e-01 5.00000000e-01] [5.64532891e-02 7.48435792e-01 5.00000000e-01] [9.43546711e-01 7.48435792e-01 5.00000000e-01] [5.00000000e-01 5.64532891e-02 2.51564208e-01] [5.00000000e-01 9.43546711e-01 2.51564208e-01] [5.00000000e-01 5.64532891e-02 7.48435792e-01] [5.00000000e-01 9.43546711e-01 7.48435792e-01] [2.51564208e-01 1.00000000e+00 5.56453289e-01] [2.51564208e-01 1.00000000e+00 4.43546711e-01] [7.48435792e-01 1.00000000e+00 5.56453289e-01] [7.48435792e-01 1.00000000e+00 4.43546711e-01] [5.56453289e-01 7.51564208e-01 5.00000000e-01] [4.43546711e-01 7.51564208e-01 5.00000000e-01] [5.56453289e-01 2.48435792e-01 5.00000000e-01] [4.43546711e-01 2.48435792e-01 5.00000000e-01] [5.00000000e-01 5.56453289e-01 7.51564208e-01] [5.00000000e-01 4.43546711e-01 7.51564208e-01] [5.00000000e-01 5.56453289e-01 2.48435792e-01] [5.00000000e-01 4.43546711e-01 2.48435792e-01] [2.51564208e-01 5.00000000e-01 5.64532891e-02] [2.51564208e-01 5.00000000e-01 9.43546711e-01] [7.48435792e-01 5.00000000e-01 5.64532891e-02] [7.48435792e-01 5.00000000e-01 9.43546711e-01] [5.56453289e-01 2.51564208e-01 0.00000000e+00] [4.43546711e-01 2.51564208e-01 6.07767829e-36] [5.56453289e-01 7.48435792e-01 0.00000000e+00] [4.43546711e-01 7.48435792e-01 0.00000000e+00] [6.06489973e-01 7.68282164e-01 6.00483691e-01] [3.93510027e-01 2.31717836e-01 6.00483691e-01] [3.93510027e-01 7.68282164e-01 3.99516309e-01] [6.06489973e-01 2.31717836e-01 3.99516309e-01] [6.00483691e-01 6.06489973e-01 7.68282164e-01] [6.00483691e-01 3.93510027e-01 2.31717836e-01] [3.99516309e-01 3.93510027e-01 7.68282164e-01] [3.99516309e-01 6.06489973e-01 2.31717836e-01] [7.68282164e-01 6.00483691e-01 6.06489973e-01] [2.31717836e-01 6.00483691e-01 3.93510027e-01] [7.68282164e-01 3.99516309e-01 3.93510027e-01] [2.31717836e-01 3.99516309e-01 6.06489973e-01] [6.06489973e-01 2.68282164e-01 1.00483691e-01] [3.93510027e-01 7.31717836e-01 1.00483691e-01] [3.93510027e-01 2.68282164e-01 8.99516309e-01] [6.06489973e-01 7.31717836e-01 8.99516309e-01] [6.00483691e-01 1.06489973e-01 2.68282164e-01] [6.00483691e-01 8.93510027e-01 7.31717836e-01] [3.99516309e-01 8.93510027e-01 2.68282164e-01] [3.99516309e-01 1.06489973e-01 7.31717836e-01] [7.68282164e-01 1.00483691e-01 1.06489973e-01] [2.31717836e-01 1.00483691e-01 8.93510027e-01] [7.68282164e-01 8.99516309e-01 8.93510027e-01] [2.31717836e-01 8.99516309e-01 1.06489973e-01] [1.06489973e-01 7.68282164e-01 1.00483691e-01] [8.93510027e-01 2.31717836e-01 1.00483691e-01] [8.93510027e-01 7.68282164e-01 8.99516309e-01] [1.06489973e-01 2.31717836e-01 8.99516309e-01] [1.00483691e-01 6.06489973e-01 2.68282164e-01] [1.00483691e-01 3.93510027e-01 7.31717836e-01] [8.99516309e-01 3.93510027e-01 2.68282164e-01] [8.99516309e-01 6.06489973e-01 7.31717836e-01] [2.68282164e-01 6.00483691e-01 1.06489973e-01] [7.31717836e-01 6.00483691e-01 8.93510027e-01] [2.68282164e-01 3.99516309e-01 8.93510027e-01] [7.31717836e-01 3.99516309e-01 1.06489973e-01] [1.06489973e-01 2.68282164e-01 6.00483691e-01] [8.93510027e-01 7.31717836e-01 6.00483691e-01] [8.93510027e-01 2.68282164e-01 3.99516309e-01] [1.06489973e-01 7.31717836e-01 3.99516309e-01] [1.00483691e-01 1.06489973e-01 7.68282164e-01] [1.00483691e-01 8.93510027e-01 2.31717836e-01] [8.99516309e-01 8.93510027e-01 7.68282164e-01] [8.99516309e-01 1.06489973e-01 2.31717836e-01] [2.68282164e-01 1.00483691e-01 6.06489973e-01] [7.31717836e-01 1.00483691e-01 3.93510027e-01] [2.68282164e-01 8.99516309e-01 3.93510027e-01] [7.31717836e-01 8.99516309e-01 6.06489973e-01] [3.93510027e-01 2.31717836e-01 3.99516309e-01] 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[5.65226010e-01 2.83762038e-01 7.96147137e-01] [2.03852863e-01 9.34773990e-01 7.83762038e-01] [7.96147137e-01 9.34773990e-01 2.16237962e-01] [2.03852863e-01 6.52260097e-02 2.16237962e-01] [7.96147137e-01 6.52260097e-02 7.83762038e-01] [7.83762038e-01 2.03852863e-01 9.34773990e-01] [2.16237962e-01 7.96147137e-01 9.34773990e-01] [2.16237962e-01 2.03852863e-01 6.52260097e-02] [7.83762038e-01 7.96147137e-01 6.52260097e-02] [4.34773990e-01 7.83762038e-01 7.03852863e-01] [4.34773990e-01 2.16237962e-01 2.96147137e-01] [5.65226010e-01 2.16237962e-01 7.03852863e-01] [5.65226010e-01 7.83762038e-01 2.96147137e-01] [2.03852863e-01 4.34773990e-01 2.83762038e-01] [7.96147137e-01 4.34773990e-01 7.16237962e-01] [2.03852863e-01 5.65226010e-01 7.16237962e-01] [7.96147137e-01 5.65226010e-01 2.83762038e-01]] cellpar = Cell([[13.31998843763023, 4.353394903947568e-36, 0.0], [-1.993233489330972e-36, 13.31998843763023, 0.0], [0.0, 0.0, 13.31998843763023]]) forces = [[-9.07379223e-47 6.06365527e-10 -4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 -4.39500016e-09] [-9.07379223e-47 6.06365527e-10 4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 4.39500016e-09] [-4.39500016e-09 -1.43642552e-45 6.06365527e-10] [-4.39500016e-09 -3.50253938e-30 -6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 -6.06365527e-10] [ 6.06365527e-10 -4.39500016e-09 -3.50253938e-30] [-6.06365527e-10 -4.39500016e-09 0.00000000e+00] [ 6.06365527e-10 4.39500016e-09 0.00000000e+00] [-6.06365527e-10 4.39500016e-09 0.00000000e+00] [-8.75634845e-31 6.06365527e-10 -4.39500016e-09] [-8.75634845e-31 -6.06365527e-10 -4.39500016e-09] [-9.07379223e-47 6.06365527e-10 4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 4.39500016e-09] [-4.39500016e-09 -1.75126969e-30 6.06365527e-10] [-4.39500016e-09 -1.75126969e-30 -6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 -6.06365527e-10] [ 6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [-6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [ 6.06365527e-10 4.39500016e-09 0.00000000e+00] [-6.06365527e-10 4.39500016e-09 0.00000000e+00] [-9.07379223e-47 6.06365527e-10 -4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 -4.39500016e-09] [-9.07379223e-47 6.06365527e-10 4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 4.39500016e-09] [-4.39500016e-09 -1.43642552e-45 6.06365527e-10] [-4.39500016e-09 -3.50253938e-30 -6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 -6.06365527e-10] [ 6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [-6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [ 6.06365527e-10 4.39500016e-09 0.00000000e+00] [-6.06365527e-10 4.39500016e-09 0.00000000e+00] [-9.07379223e-47 6.06365527e-10 -4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 -4.39500016e-09] [-9.07379223e-47 6.06365527e-10 4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 4.39500016e-09] [-4.39500016e-09 -1.43642552e-45 6.06365527e-10] [-4.39500016e-09 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3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-8.10896476e-09 2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-8.10896476e-09 2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08]] stress = [4.24601226e-11 4.24601226e-11 4.24601226e-11 0.00000000e+00 0.00000000e+00 1.48207944e-33] energy per atom = -6.943845875381045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0